N-(3,4-diethoxyphenyl)-2-[[(3S)-1-(4-fluorobenzoyl)-2-oxoazepan-3-yl]-methylamino]acetamide

C26H32FN3O5 — CID 41094068

IUPACN-(3,4-diethoxyphenyl)-2-[[(3S)-1-(4-fluorobenzoyl)-2-oxoazepan-3-yl]-methylamino]acetamide
SMILESCCOc1ccc(NC(=O)CN(C)[C@H]2CCCCN(C(=O)c3ccc(F)cc3)C2=O)cc1OCC
InChIInChI=1S/C26H32FN3O5/c1-4-34-22-14-13-20(16-23(22)35-5-2)28-24(31)17-29(3)21-8-6-7-15-30(26(21)33)25(32)18-9-11-19(27)12-10-18/h9-14,16,21H,4-8,15,17H2,1-3H3,(H,28,31)/t21-/m0/s1
InChIKeyVJFGZFVXBDVVIF-NRFANRHFSA-N
MW485.56 g/mol
LogP3.71
Rot. Bonds9

About N-(3,4-diethoxyphenyl)-2-[[(3S)-1-(4-fluorobenzoyl)-2-oxoazepan-3-yl]-methylamino]acetamide

N-(3,4-diethoxyphenyl)-2-[[(3S)-1-(4-fluorobenzoyl)-2-oxoazepan-3-yl]-methylamino]acetamide (PubChem CID 41094068) has the molecular formula C26H32FN3O5 and a molecular weight of 485.56 g/mol. Its IUPAC name is N-(3,4-diethoxyphenyl)-2-[[(3S)-1-(4-fluorobenzoyl)-2-oxoazepan-3-yl]-methylamino]acetamide.

Molecular Properties

Compound NameN-(3,4-diethoxyphenyl)-2-[[(3S)-1-(4-fluorobenzoyl)-2-oxoazepan-3-yl]-methylamino]acetamide
PubChem CID41094068
Molecular FormulaC26H32FN3O5
Molecular Weight485.56 g/mol
Exact Mass485.23
IUPAC NameN-(3,4-diethoxyphenyl)-2-[[(3S)-1-(4-fluorobenzoyl)-2-oxoazepan-3-yl]-methylamino]acetamide
SMILESCCOc1ccc(NC(=O)CN(C)[C@H]2CCCCN(C(=O)c3ccc(F)cc3)C2=O)cc1OCC
InChIInChI=1S/C26H32FN3O5/c1-4-34-22-14-13-20(16-23(22)35-5-2)28-24(31)17-29(3)21-8-6-7-15-30(26(21)33)25(32)18-9-11-19(27)12-10-18/h9-14,16,21H,4-8,15,17H2,1-3H3,(H,28,31)/t21-/m0/s1
InChIKeyVJFGZFVXBDVVIF-NRFANRHFSA-N
XLogP3.71
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.56
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-(3,4-diethoxyphenyl)-2-[[2-(3,4-difluoroanilino)-2-oxoethyl]-methylamino]acetamide
CID 2658514
2-[(5-acetyl-2-ethoxyphenyl)methyl-methylamino]-N-(4-fluorophenyl)acetamide
CID 9252847
3-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]benzoic acid
CID 3976698
2-[[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylamino]-N-(2,3-dimethylcyclohexyl)acetamide
CID 42915427
N-(3-ethoxy-4-methoxyphenyl)-4-fluorobenzamide
CID 60794299
(E)-3-(3,4-diethoxyphenyl)-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methylprop-2-enamide
CID 9440936
N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N,2-dimethylcyclopropane-1-carboxamide
CID 25162519
N-(3,4-diethoxyphenyl)-2-[(4-fluoro-2-methylphenyl)sulfonyl-methylamino]acetamide
CID 46534955
2-[[2-(2-bromo-4-fluorophenoxy)acetyl]-methylamino]-N-(3,4-diethoxyphenyl)acetamide
CID 31185812
N-(3,4-diethoxyphenyl)-2-[[(2S)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]-methylamino]acetamide
CID 11937853
4-N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-4-N-methyl-1-N-phenylpiperidine-1,4-dicarboxamide
CID 25163200
2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methylacetamide
CID 11943982

Frequently Asked Questions

What is the IUPAC name of N-(3,4-diethoxyphenyl)-2-[[(3S)-1-(4-fluorobenzoyl)-2-oxoazepan-3-yl]-methylamino]acetamide?
The IUPAC name of N-(3,4-diethoxyphenyl)-2-[[(3S)-1-(4-fluorobenzoyl)-2-oxoazepan-3-yl]-methylamino]acetamide (CID 41094068) is N-(3,4-diethoxyphenyl)-2-[[(3S)-1-(4-fluorobenzoyl)-2-oxoazepan-3-yl]-methylamino]acetamide.
What is the SMILES notation for N-(3,4-diethoxyphenyl)-2-[[(3S)-1-(4-fluorobenzoyl)-2-oxoazepan-3-yl]-methylamino]acetamide?
The canonical SMILES for N-(3,4-diethoxyphenyl)-2-[[(3S)-1-(4-fluorobenzoyl)-2-oxoazepan-3-yl]-methylamino]acetamide is CCOc1ccc(NC(=O)CN(C)[C@H]2CCCCN(C(=O)c3ccc(F)cc3)C2=O)cc1OCC.
What is the InChIKey of N-(3,4-diethoxyphenyl)-2-[[(3S)-1-(4-fluorobenzoyl)-2-oxoazepan-3-yl]-methylamino]acetamide?
The InChIKey is VJFGZFVXBDVVIF-NRFANRHFSA-N. The full InChI is InChI=1S/C26H32FN3O5/c1-4-34-22-14-13-20(16-23(22)35-5-2)28-24(31)17-29(3)21-8-6-7-15-30(26(21)33)25(32)18-9-11-19(27)12-10-18/h9-14,16,21H,4-8,15,17H2,1-3H3,(H,28,31)/t21-/m0/s1.
What are the key properties of N-(3,4-diethoxyphenyl)-2-[[(3S)-1-(4-fluorobenzoyl)-2-oxoazepan-3-yl]-methylamino]acetamide?
N-(3,4-diethoxyphenyl)-2-[[(3S)-1-(4-fluorobenzoyl)-2-oxoazepan-3-yl]-methylamino]acetamide has a molecular weight of 485.56 g/mol, XLogP of 3.71, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-diethoxyphenyl)-2-[[(3S)-1-(4-fluorobenzoyl)-2-oxoazepan-3-yl]-methylamino]acetamide is sourced from PubChem (CID 41094068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).